Changelog

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

Unreleased

Removed

Support for PyTorch < 1.10

0.3.1 - 2021-12-12

Fixed

Version incompatibility of PySCF and H5PY
Minor issues with walker initialization in some systems
Minor numerical instability causing rare NaNs

0.3.0 - 2021-01-27

Added

PauliNet:
- Mean-field Jastrow and backflow
H2O and H4 rectangle systems
Support for Python 3.9

Changed

PauliNet/OmniSchNet:
- API

Removed

PauliNet:
- Separate Jastrow and backflow factories
- mo_factory, functionality replaced with a mean-field backflow
- Real-space backflow

Fixed

Systems with n_up/n_down = 0

0.2.0 - 2020-08-19

Added

Command-line interface

Changed

PauliNet:
- Nuclear and electronic cusp corrections on by default
- omni_kwargs accepted by PauliNet() instead of from_hf()
- All keyword arguments to from_hf() are passed to PauliNet()
Sampler:
- from_mf() changed to from_wf(), doesn't use PySCF object by default

0.1.1 - 2020-07-24

Rerelease of 0.1.0 with added package metadata.

0.1.0 - 2020-07-24

This is the first official release of DeepQMC.

At this moment, DeepQMC should be still considered a research code.

Added

Core functionality to run variational quantum Monte Carlo with Pytorch
PauliNet, a deep neural network ansatz